Results 1 to 10 of about 116,239 (125)

Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions [PDF]

Journal of Cheminformatics, 2023
Published reports of chemical compounds often contain multiple machine-readable descriptions which may supplement each other in order to yield coherent and complete chemical representations.
Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós, Saulius Gražulis   +5 more
doaj   +3 more sources

Prehistory of the Concept of Mathematical Structure: Isomorphism Between Group Theory, Crystallography, and Philosophy

The Mathematical Intelligencer, 2012
info:eu-repo/semantics ...
Benoît Timmermans
semanticscholar   +6 more sources

Crystallography in the Spaces E<sup>2</sup>, E<sup>3</sup>, E<sup>4</sup>, E<sup>5</sup> ...N<sup>0</sup>II Isomorphism Classes and Study of Five Crystal Families of Space E<sup>5</sup>

Advances in Pure Mathematics, 2015
In the paper N0II, we describe some isomorphism classes and we apply their properties to the study of five crystal families of space E5. The names of these families are the following ones (monoclinic di iso squares)-al, decadic-al, (monoclinic di iso hexagons)-al, (rhombotopic cosa=-1/4)-al and rhombotopic cosa=-1/5.
R. Veysseyre, D. Weigel, T. Tâm Nguyên Phan, H. Veysseyre   +3 more
semanticscholar   +5 more sources

Crystallography in Spaces E<sup>2</sup>, E<sup>3</sup>, E<sup>4</sup>, E<sup>5</sup> ...N<sup>0</sup>I Isomorphism Classes: Properties and Applications to the Study of Incommensurate Phase Structures, Molecular Symmetry Groups and Crystal Families of Space E<sup>5</sup

Advances in Pure Mathematics, 2015
This paper mainly consists of the classification of all crystallographic point groups of n-dimensional space with n ≤ 6 into different isomorphism classes. An isomorphism class is defined by a type of finite mathematic group; for instance, the different types of mathematic groups have been well defined and studied by Coxeter. This classification may be
R. Veysseyre, D. Weigel, T. Tâm Nguyên Phan, H. Veysseyre   +3 more
semanticscholar   +5 more sources

Evaluation of the data-collection strategy for room-temperature micro-crystallography studied by serial synchrotron rotation crystallography combined with the humid air and glue-coating method. [PDF]

Acta Crystallogr D Struct Biol, 2021
A new room-temperature (RT) data-collection method for microcrystals was developed by combining serial synchrotron rotation crystallography with the humid air and glue-coating method.
Hasegawa K, Baba S, Kawamura T, Yamamoto M, Kumasaka T.   +4 more
europepmc   +2 more sources

MatchMaps: Non-isomorphous difference maps for X-ray crystallography

Journal of Applied Crystallography, 2023
AbstractConformational change mediates the biological functions of macromolecules. Crystal-lographic measurements can map these changes with extraordinary sensitivity as a function of mutations, ligands, and time. The isomorphous difference map remains the gold standard for detecting structural differences between datasets.
Dennis E. Brookner, Doeke R. Hekstra
openaire   +3 more sources

An isomorphous replacement method for efficient de novo phasing for serial femtosecond crystallography [PDF]

Scientific Reports, 2015
AbstractSerial femtosecond crystallography (SFX) with X-ray free electron lasers (XFELs) holds great potential for structure determination of challenging proteins that are not amenable to producing large well diffracting crystals. Efficient de novo phasing methods are highly demanding and as such most SFX structures have been determined by molecular ...
Yamashita, Keitaro, Pan, Dongqing, Okuda, Tomohiko, Sugahara, Michihiro, Kodan, Atsushi, Yamaguchi, Tomohiro, Murai, Tomohiro, Gomi, Keiko, Kajiyama, Naoki, Mizohata, Eiichi, Suzuki, Mamoru, Nango, Eriko, Tono, Kensuke, Joti, Yasumasa, Kameshima, Takashi, Park, Jaehyun, Song, Changyong, Hatsui, Takaki, Yabashi, Makina, Iwata, So, Kato, Hiroaki, Ago, Hideo, Yamamoto, Masaki, Nakatsu, Toru   +23 more
openaire   +3 more sources

MatchMaps: Non-isomorphous difference maps for X-ray crystallography (supporting data)

, 2023
Supporting data for "MatchMaps: Non-isomorphous difference maps for X-ray crystallography" in which we describe a new software package `matchmaps` and display its capabilities. This deposition includes the published data which is reanalyzed in this work, scripts for reproducing the analysis and figures, and a copy of the figure images themselves.
Brookner, Dennis, Hekstra, Doeke
openaire   +2 more sources

Improving signal strength in serial crystallography with DIALS geometry refinement

Acta Crystallographica Section D: Structural Biology, 2018
For XFEL data, simultaneous refinement of multi-panel detector geometry with thousands of crystal models in the program DIALS improves the integrated signal quality and helps to reduce non ...
A. Brewster, D. Waterman, J. Parkhurst, R. Gildea, I. Young, L. O'Riordan, J. Yano, G. Winter, G. Evans, N. Sauter   +9 more
semanticscholar   +1 more source

Partially ordered sets in crystallography

, 2020
Partially ordered sets are an excellent device to explore the relations among both point groups and space groups. Figure 1 is a Hasse diagram or tree of the three-dimensional point groups [1]. (Unfortunately, the word order has two different meanings. In
M. Julian
semanticscholar   +1 more source